5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione

C48H54N6O7S — CID 161369393

About 5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione

5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione (PubChem CID 161369393) has the molecular formula C48H54N6O7S and a molecular weight of 859.06 g/mol. Its IUPAC name is 5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione
• PubChem CID: 161369393
• Molecular Formula: C48H54N6O7S
• Molecular Weight: 859.06 g/mol
• Exact Mass: 858.38
• IUPAC Name: 5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione
• SMILES: CC[C@H]1O[C@@H](N2C=C(CSCCC[C@H]3O[C@@H](n4cnc5c(NC(c6ccccc6)(c6ccccc6)c6ccc(OC)cc6)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)C(=O)CC2=O)C[C@@H]1C
• InChI: InChI=1S/C48H54N6O7S/c1-6-37-30(2)24-40(58-37)53-26-31(36(55)25-39(53)56)27-62-23-13-18-38-42-43(61-47(3,4)60-42)46(59-38)54-29-51-41-44(49-28-50-45(41)54)52-48(32-14-9-7-10-15-32,33-16-11-8-12-17-33)34-19-21-35(57-5)22-20-34/h7-12,14-17,19-22,26,28-30,37-38,40,42-43,46H,6,13,18,23-25,27H2,1-5H3,(H,49,50,52)/t30-,37+,38+,40+,42+,43+,46+/m0/s1
• InChIKey: AIXZNNHPGULJGY-VMIWRPTGSA-N
• XLogP: 8.02
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.06
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione?

The IUPAC name of 5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione (CID 161369393) is 5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione.

What is the SMILES notation for 5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione?

The canonical SMILES for 5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione is CC[C@H]1O[C@@H](N2C=C(CSCCC[C@H]3O[C@@H](n4cnc5c(NC(c6ccccc6)(c6ccccc6)c6ccc(OC)cc6)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)C(=O)CC2=O)C[C@@H]1C.

What is the InChIKey of 5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione?

The InChIKey is AIXZNNHPGULJGY-VMIWRPTGSA-N. The full InChI is InChI=1S/C48H54N6O7S/c1-6-37-30(2)24-40(58-37)53-26-31(36(55)25-39(53)56)27-62-23-13-18-38-42-43(61-47(3,4)60-42)46(59-38)54-29-51-41-44(49-28-50-45(41)54)52-48(32-14-9-7-10-15-32,33-16-11-8-12-17-33)34-19-21-35(57-5)22-20-34/h7-12,14-17,19-22,26,28-30,37-38,40,42-43,46H,6,13,18,23-25,27H2,1-5H3,(H,49,50,52)/t30-,37+,38+,40+,42+,43+,46+/m0/s1.

What are the key properties of 5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione?

5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione has a molecular weight of 859.06 g/mol, XLogP of 8.02, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione is sourced from PubChem (CID 161369393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).